GENERAL INFO

Title: 000015271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -425.056405340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5619 -1.3540 0.2936 1.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2399 -62.3677 -55.5784 -3.0752 0.6356 0.7688

JOB |

Energies

Energy Value Units
SCF Done: -425.056364667 Eh
Zero-point correction 0.199080 Eh
Thermal correction to Energy 0.210485 Eh
Thermal correction to Enthalpy 0.211429 Eh
Thermal correction to Gibbs Free Energy 0.159735 Eh
Sum of electronic and zero-point Energies -424.857285 Eh
Sum of electronic and thermal Energies -424.845880 Eh
Sum of electronic and thermal Enthalpies -424.844936 Eh
Sum of electronic and thermal Free Energies -424.896629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 1.3062 -0.4738 1.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2782 -62.1060 -55.9445 3.0262 -1.0125 1.7001

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